[Wien] (no subject)

[Peter Blaha]

I've not heard about such a porblem before.
Try different Fermi methods (TEMP, TETRA). Same problem ?

Try updating the code.

sudha sankaran schrieb:
> Dear Prof. Blaha/Wien2k users,
> Iam working on wurzite CdSe system with Mn doping. non-spin polarised 
> calculation went on smoothly, but for spin plolarised calculation (with 32 
> atom supercell of CdSe doped with Mn, 1 k point), i did
> runsp_lapw -cc 0.0001, which resulted in energy convergence(0.0001) in 15 
> cycles, but fermi energy i obtained is as shown below
> spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.18194
> spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.32928
> spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.18195
> spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.32928
> spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.18195
> spsuper1.scf::FER  : F E R M I - ENERGY(GAUSS-.M.)=   0.32928
> But the fermi energy has to be unique. Where have i gone wrong? Iam using 
> wien2k_05 version, mkl8.0.1, fortran compiler 9.0.
> For unit cell calculation with spin polarised (CdSe)calculation i get the 
> fermi energy same.
> How can i solve the above mentioned problem? Nothing is said in UG as well 
> as in mailist.
> Regards
> Sudha Sankaran,
> IIT Delhi
> India
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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